MMsINC Database Search


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MMsINC code: MMs01701238

Type: Neutral
Formula: C₁₉H₁₄ClN₃O

SMILES:

Clc1ccc(N2C(Nc3c(cccc3)C2=O)c2ccncc2)cc1

InChI:

InChI=1/C19H14ClN3O/c20-14-5-7-15(8-6-14)23-18(13-9-11-21-12-10-13)22-17-4-2-1-3-16(17)19(23)24/h1-12,18,22H/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9362 kcal/mol

Physical Properties
Molecular Weight: 335.794 g/mol	logS: -4.31896	SlogP: 4.6016	Reactive groups: 0

Topological Properties
Globularity: 0.208416	Sterimol/B1: 2.10172	Sterimol/B2: 2.60111	Sterimol/B3: 4.92049
Sterimol/B4: 7.98062	Sterimol/L: 15.4328

Surface and Volume Properties
Accessible surface: 538.649	Positive charged surface: 297.293	Negative charged surface: 241.356	Volume: 307.75
Hydrophobic surface: 476.738	Hydrophilic surface: 61.911

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.